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- In the second part of the thesis, we performed first principles calculations based on density functional theory (DFT) about Hydrogen adsorptions on different sites on Graphite(0001) at different coverage. 本论文第二部分采用基于密度泛函理论(DFT)的第一性原理方法计算了氢在石墨(0001)表面不同位置、不同覆盖度的吸附对其功函数的影响，并与实验结果比较，得到与实验结果一致的结论。
- Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. 固体的量子化学交付一主要特徵和LCAO 方法适合第一个原则定期系统的电子架构的计算的可能性的综合叙述。
- A brief review has been given to the results of first principle calculations on the surface structure of several perovskite ferroelectrics. 作者简单地介绍了第一性原理计算在几种常见的钙钛矿铁电材料的表面结构研究中的应用.;计算结果显示;不同材料的表面弛豫和褶皱度不完全相同
- We present a unified framework for the first principles calculation of the electric potential in BCT lattice of ER fluids. The formula for electric potential was derivated. 从第一性原理出发 ,利用 Bergman方法推导出电流变材料系统固体材料和液体材料中的电势表达式 ,并通过数值计算求出在不同介电常数下 BCT结构的电势分布。
- In this argument I'm proceeding from the first principles. 我的这一论点是对基本原理的继续阐述。
- Keywords first principles calculation;n-body potential;metastability;magnetic property;surface property; 第一性原理计算;多体势;非平衡相稳定性;磁学性能;表面性能;
- In this argument I am proceeding from first principles. 我这个论点是从最初原则发展而来的。
- Keywords B-C-N;High pressure and high temperature;First principles calculation;Ionicity;Hardness;Material design;Crystal structure; 高温高压;第一性原理计算;离子性;硬度;材料设计;晶体结构;
- In the essence of these facts lie the first principles of morals. 这些事实的本质中蕴藏着道德的最基本原则。
- To have doubted one's own first principles is the mark of a civilized man. 曾对自己的最初原则表示怀疑,是文明人的标记。
- first principles calculation 第一原理计算
- We do not elevate it to the dignity of a first principle. 我们不会将它提升到首要原则的高度。
- The second objective is to develop the first principles of statistical inference. 这一章的第二个目的是研究统计推断的一些基本原则。
- If uniformity is not to be the teleology of copyright law, then we are forced back to first principles. 如果一致不是著作权法的目的，那么我们就被迫回到基本原理。
- According to Professor Reichman,first principles do not make the case for a twenty-year term extension. 根据Reichman教授所说，基本原理并不支持额外20年的保护期。
- Keywords （D）KDP crystal;Circulating growth method;Raman scattering;First principle calculation;Bismuth titanate nanomaterials;Metalorganic decomposition method; KDP晶体;循环法晶体生长;拉曼散射;第一性原理计算;钛酸铋纳米材料;金属有机分解法;
- If uniformity is not to be the teleology of copyright law,then we are forced back to first principles. 如果一致不是著作权法的目的，那么我们就被迫回到基本原理。
- Discussing all these details will get us nowhere; we must get back to first principles(= the most basic rules). 一直谈这些细节不会有结果的；我们必须回到根本原则上来。
- Discussing all these details will get us nowhere: we must get back to first principles. 讨论这些枝节问题是毫无用处的; 我们必须回到基本原则上来.
- The practice of the art dominates, design from first principles is rarely attempted. 在设计中还是以经验成分为主，很少有试用基本原理进行设计的。
